MMsINC Database Search


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MMsINC code: MMs02994757

Type: Neutral
Formula: C₁₆H₁₅BrN₂O

SMILES:

Brc1cc(-c2[nH]c3c(n2)cccc3)c(OCCC)cc1

InChI:

InChI=1/C16H15BrN2O/c1-2-9-20-15-8-7-11(17)10-12(15)16-18-13-5-3-4-6-14(13)19-16/h3-8,10H,2,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9631 kcal/mol

Physical Properties
Molecular Weight: 331.213 g/mol	logS: -6.15999	SlogP: 4.7812	Reactive groups: 0

Topological Properties
Globularity: 0.0128454	Sterimol/B1: 2.37742	Sterimol/B2: 2.38218	Sterimol/B3: 2.57276
Sterimol/B4: 10.8618	Sterimol/L: 13.8741

Surface and Volume Properties
Accessible surface: 545.065	Positive charged surface: 296.056	Negative charged surface: 249.009	Volume: 284.875
Hydrophobic surface: 493.328	Hydrophilic surface: 51.737

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.